ethyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate

• ChemBase ID: 97722
• Molecular Formular: C10H9ClF3NO2S
• Molecular Mass: 299.6971696
• Monoisotopic Mass: 298.99946187
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)SCC(=O)OCC
• Canonical SMILES: CCOC(=O)CSc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H9ClF3NO2S/c1-2-17-8(16)5-18-9-7(11)3-6(4-15-9)10(12,13)14/h3-4H,2,5H2,1H3
• InChIKey: UDKFFMRSQQNXBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate
• IUPAC Traditional name: ethyl 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetate
• Synonyms: Ethyl {2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]thio}acetate 97%

Database IDs

• MDL Number: MFCD00664270
• PubChem SID: 162084285
• PubChem CID: 2774344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.129486
• LogD (pH = 7.4): 3.1294925
• Log P: 3.1294928
• Molar Refractivity: 63.5019 cm^3
• Polarizability: 23.909472 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-43°C

Safety Information

• Storage Warning: Irritant